CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02251 (2511)

Formula C₁₁H₁₀O₅

MW 222.2

InChIKey YIVWQNVQRXFZJB-YENFCIRVNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 26

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.29

logP 1.4323

PSA 91.67

MR 54.9816

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.72828

PM7_Total_Energy_ev -2963.17674

PM7_Electronic_Energy_ev -16600.19891

PM7_Dipole_Debye 3.13552

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.465

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 237.08

PM7_COSMO_Volue_cubic_ang 252.44

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 10.465

PM7_Energy_Gap_ev 9.371

PM7_Global_Hardness_ev 4.6855

PM7_Global_Softness_ev 0.21342439440828087

PM7_Chemical_Potential_ev -5.7795

PM7_Electronigativity_ev 5.7795

PM7_Back_Donation_Energy_ev -1.171375

PM7_Electrophilicity_ev 3.5644669992530145

OPENEYE_Name 2-(3-carboxypropanoyl)benzoic acid

SMILES c1ccc(c(c1)C(=O)CCC(=O)O)C(=O)O

Canonical_SMILES OC(=O)CCC(=O)c1ccccc1C(=O)O

InChI 1/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/f/h13,15H

InChI_3D 1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

AuxInfo 1/1/N:1,2,3,4,10,11,5,6,7,9,8,12,14,16,13,15/E:(13,14)(15,16)/F:1,2,3,4,10,11,5,6,7,9,8,12,16,14,15,13/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;s7;s9s10;d7;d8;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;1.7379,3.0001,0;.866,3.5104,0;5.1961,.9899,0;-.866,3.5104,0;4.3257,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;-.866,4.0104,0;4.758,-.7588,0;

Duplicates DB02251

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02251.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02251.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02251.sdf

Formula	C₁₁H₁₀O₅
MW	222.2
InChIKey	YIVWQNVQRXFZJB-YENFCIRVNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	26
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.29
logP	1.4323
PSA	91.67
MR	54.9816
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.72828
PM7_Total_Energy_ev	-2963.17674
PM7_Electronic_Energy_ev	-16600.19891
PM7_Dipole_Debye	3.13552
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.465
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	237.08
PM7_COSMO_Volue_cubic_ang	252.44
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	10.465
PM7_Energy_Gap_ev	9.371
PM7_Global_Hardness_ev	4.6855
PM7_Global_Softness_ev	0.21342439440828087
PM7_Chemical_Potential_ev	-5.7795
PM7_Electronigativity_ev	5.7795
PM7_Back_Donation_Energy_ev	-1.171375
PM7_Electrophilicity_ev	3.5644669992530145
OPENEYE_Name	2-(3-carboxypropanoyl)benzoic acid
SMILES	c1ccc(c(c1)C(=O)CCC(=O)O)C(=O)O
Canonical_SMILES	OC(=O)CCC(=O)c1ccccc1C(=O)O
InChI	1/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)/f/h13,15H
InChI_3D	1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)
AuxInfo	1/1/N:1,2,3,4,10,11,5,6,7,9,8,12,14,16,13,15/E:(13,14)(15,16)/F:1,2,3,4,10,11,5,6,7,9,8,12,16,14,15,13/rA:26nCCCCCCCCCCCOOOOOHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;s7;s9s10;d7;d8;d9;s8;s9;s1;s2;s3;s4;s10;s10;s11;s11;s15;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;4.3286,.4925,0;2.5995,1.4976,0;3.4641,.995,0;1.7379,3.0001,0;.866,3.5104,0;5.1961,.9899,0;-.866,3.5104,0;4.3257,-.5075,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;2.3483,1.0653,0;2.8508,1.9299,0;3.7154,1.4273,0;3.2128,.5628,0;-.866,4.0104,0;4.758,-.7588,0;
Duplicates	DB02251
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02251.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02251.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02251.sdf